logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


OTAVA-ZINC05214489

 MMsINC code: MMs02589270
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)c1ccc(cc1)CC
InChI:   InChI=1/C16H17NO4S/c1-3-12-8-10-13(11-9-12)22(19,20)17-15-7-5-4-6-14(15)16(18)21-2/h4-11,17H,3H2,1-2H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=58.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.41759  SlogP: 2.83637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210672  Sterimol/B1: 3.46389  Sterimol/B2: 4.54413  Sterimol/B3: 6.07301
  Sterimol/B4: 6.18858  Sterimol/L: 14.1208 
 
 Surface and Volume Properties
  Accessible surface: 543.543  Positive charged surface: 331.342  Negative charged surface: 212.201  Volume: 290.625
  Hydrophobic surface: 419.955  Hydrophilic surface: 123.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.